ID: ALA3989027

Max Phase: Preclinical

Molecular Formula: C17H18F2N6O

Molecular Weight: 360.37

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cn1ncc2c(NC3CCOCC3)nc(Nc3ccc(F)c(F)c3)nc21

Standard InChI:  InChI=1S/C17H18F2N6O/c1-25-16-12(9-20-25)15(21-10-4-6-26-7-5-10)23-17(24-16)22-11-2-3-13(18)14(19)8-11/h2-3,8-10H,4-7H2,1H3,(H2,21,22,23,24)

Standard InChI Key:  HZUIWKHPCXIDRX-UHFFFAOYSA-N

Associated Targets(non-human)

Methionyl-tRNA synthetase, putative 70331 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 360.37Molecular Weight (Monoisotopic): 360.1510AlogP: 2.98#Rotatable Bonds: 4
Polar Surface Area: 76.89Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.67CX Basic pKa: 3.50CX LogP: 2.30CX LogD: 2.30
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.74Np Likeness Score: -2.17

References

1. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]